2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide

C21H28N4O2 — CID 98060353

IUPAC2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide
SMILESCn1ccnc1C1(O)C[C@H]2CC[C@H](C1)N2CC(=O)NCCc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-24-12-11-23-20(24)21(27)13-17-7-8-18(14-21)25(17)15-19(26)22-10-9-16-5-3-2-4-6-16/h2-6,11-12,17-18,27H,7-10,13-15H2,1H3,(H,22,26)/t17-,18-/m1/s1
InChIKeyAZVLPYPLPGOHHN-QZTJIDSGSA-N
MW368.48 g/mol
LogP1.59
Rot. Bonds6

About 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide

2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide (PubChem CID 98060353) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide
PubChem CID98060353
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide
SMILESCn1ccnc1C1(O)C[C@H]2CC[C@H](C1)N2CC(=O)NCCc1ccccc1
InChIInChI=1S/C21H28N4O2/c1-24-12-11-23-20(24)21(27)13-17-7-8-18(14-21)25(17)15-19(26)22-10-9-16-5-3-2-4-6-16/h2-6,11-12,17-18,27H,7-10,13-15H2,1H3,(H,22,26)/t17-,18-/m1/s1
InChIKeyAZVLPYPLPGOHHN-QZTJIDSGSA-N
XLogP1.59
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S,5S)-N-benzyl-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 98060175
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-methylcyclohexyl)acetamide
CID 16669468
N-(1,3-benzodioxol-5-yl)-2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16670119
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 98060149
2-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 110213886
(2-chlorophenyl)-[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 16669725
(2-fluorophenyl)-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]methanone
CID 98060014
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137260
(1R,5R)-3-(1-methylimidazol-2-yl)-8-[(2-propoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 98137423
N-benzyl-2-[3-(furan-2-yl)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]acetamide
CID 16669784
[3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-thiophen-2-ylmethanone
CID 16669723
8-[2,2-dimethyl-3-(4-methylpiperazin-1-yl)propyl]-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-3-ol
CID 46966022

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide (CID 98060353) is 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide is Cn1ccnc1C1(O)C[C@H]2CC[C@H](C1)N2CC(=O)NCCc1ccccc1.
What is the InChIKey of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide?
The InChIKey is AZVLPYPLPGOHHN-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-24-12-11-23-20(24)21(27)13-17-7-8-18(14-21)25(17)15-19(26)22-10-9-16-5-3-2-4-6-16/h2-6,11-12,17-18,27H,7-10,13-15H2,1H3,(H,22,26)/t17-,18-/m1/s1.
What are the key properties of 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide?
2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 368.48 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-3-hydroxy-3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]octan-8-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 98060353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).